4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide

C9H10ClNO2S — CID 170342555

IUPAC4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCc1cc(Cl)c2c(c1)S(=O)(=O)N(C)C2
InChIInChI=1S/C9H10ClNO2S/c1-6-3-8(10)7-5-11(2)14(12,13)9(7)4-6/h3-4H,5H2,1-2H3
InChIKeyOFPYUZIJJHPIPY-UHFFFAOYSA-N
MW231.70 g/mol
LogP1.78
Rot. Bonds

About 4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide

4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 170342555) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID170342555
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCc1cc(Cl)c2c(c1)S(=O)(=O)N(C)C2
InChIInChI=1S/C9H10ClNO2S/c1-6-3-8(10)7-5-11(2)14(12,13)9(7)4-6/h3-4H,5H2,1-2H3
InChIKeyOFPYUZIJJHPIPY-UHFFFAOYSA-N
XLogP1.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide (CID 170342555) is 4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide is Cc1cc(Cl)c2c(c1)S(=O)(=O)N(C)C2.
What is the InChIKey of 4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is OFPYUZIJJHPIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-6-3-8(10)7-5-11(2)14(12,13)9(7)4-6/h3-4H,5H2,1-2H3.
What are the key properties of 4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide?
4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 231.70 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-dimethyl-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 170342555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).